ethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate

C18H21BrN2O4 — CID 78904666

IUPACethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(NC(=O)c2cc(Br)cn2C(C)C)c1
InChIInChI=1S/C18H21BrN2O4/c1-4-24-17(22)11-25-15-7-5-6-14(9-15)20-18(23)16-8-13(19)10-21(16)12(2)3/h5-10,12H,4,11H2,1-3H3,(H,20,23)
InChIKeyTWJFNFSWFKTYAZ-UHFFFAOYSA-N
MW409.28 g/mol
LogP4.03
Rot. Bonds7

About ethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate

ethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate (PubChem CID 78904666) has the molecular formula C18H21BrN2O4 and a molecular weight of 409.28 g/mol. Its IUPAC name is ethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate
PubChem CID78904666
Molecular FormulaC18H21BrN2O4
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Nameethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(NC(=O)c2cc(Br)cn2C(C)C)c1
InChIInChI=1S/C18H21BrN2O4/c1-4-24-17(22)11-25-15-7-5-6-14(9-15)20-18(23)16-8-13(19)10-21(16)12(2)3/h5-10,12H,4,11H2,1-3H3,(H,20,23)
InChIKeyTWJFNFSWFKTYAZ-UHFFFAOYSA-N
XLogP4.03
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid
CID 119224858
ethyl 2-[3-[(2-fluorobenzoyl)amino]phenoxy]acetate
CID 39269783
ethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate
CID 107991028
ethyl 2-[3-[[ethyl(methyl)carbamoyl]amino]phenoxy]acetate
CID 78917130
ethyl 2-[3-(tert-butylcarbamoylamino)phenoxy]acetate
CID 60970804
ethyl 2-[3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]phenoxy]acetate
CID 39269573
ethyl 2-[3-[(2-naphthalen-1-ylacetyl)amino]phenoxy]acetate
CID 39269822
ethyl N-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]carbamate
CID 35775899
N-(4-acetylphenyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 60954488
ethyl 2-[3-(methanesulfonamido)phenoxy]acetate
CID 60749083
4-bromo-N-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640762
4-bromo-N-(3,5-dichlorophenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640867

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate (CID 78904666) is ethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate is CCOC(=O)COc1cccc(NC(=O)c2cc(Br)cn2C(C)C)c1.
What is the InChIKey of ethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate?
The InChIKey is TWJFNFSWFKTYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4/c1-4-24-17(22)11-25-15-7-5-6-14(9-15)20-18(23)16-8-13(19)10-21(16)12(2)3/h5-10,12H,4,11H2,1-3H3,(H,20,23).
What are the key properties of ethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate?
ethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate has a molecular weight of 409.28 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate is sourced from PubChem (CID 78904666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).